| About this Abstract |
| Meeting |
Materials Science & Technology 2019
|
| Symposium
|
Materials vs Minerals: Bridging the Gap between Materials Science and Earth and Planetary Science
|
| Presentation Title |
Deciphering the Energy Landscapes of Solvated Interfaces: An Integrative Approach
of Experimental Thermodynamics and Computational Chemistry
|
| Author(s) |
Nadine Kabengi, James D. Kubicki |
| On-Site Speaker (Planned) |
Nadine Kabengi |
| Abstract Scope |
Reactions at interfaces between solids and fluids play a fundamental role in environmental, geological, industrial and technological settings. Understanding their energetics at multiples levels of complexity is a significant first step. The talk will report on a systematic real-time collaborative effort to bridge the gap between experimental thermodynamic measurements of adsorption enthalpies from flow microcalorimetry and calculated values from density functional theory. The presentation will focus on the adsorption and exchange of a suite of oxyanions, e.g. phosphate, arsenate, and chromate in the presence of NaCl and NaNO3 on nanoparticles of rutile that are predominantly composed of (110) surfaces. Additional results from other substrates (quartz and ferrihydrites) and ions (Li, Rb, Cs, Na K) will be included to highlight sources of discrepancies and complexities in this type of experimental/modeling approach. |